# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-120K
_database_code_depnum_ccdc_archive 'CCDC 2492106'
loop_
_audit_author_name
_audit_author_address
'Xinfeng Li'
;Dalian university of technology
China
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 B Fe1.5 N10 O S'
_chemical_formula_sum            'C22 H17 B Fe1.50 N10 O S'
_chemical_formula_weight         564.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4993(7)
_cell_length_b                   14.6755(4)
_cell_length_c                   13.4219(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.1910(10)
_cell_angle_gamma                90
_cell_volume                     4822.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1880 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45881
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.664
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_oxdiff_ac3_digest_hkl    41f6e56e8360835536121fc2dac871ce93fa94
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4731
_reflns_number_total             5508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+8.0930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B011(H011)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.00960(9) Uani 1 2 d S . P . .
Fe02 Fe 0.35272(2) 0.44750(2) 0.24055(2) 0.01031(8) Uani 1 1 d . . . . .
S003 S 0.56902(2) 0.01892(4) 0.45960(5) 0.02562(13) Uani 1 1 d . . . . .
N004 N 0.30332(6) 0.41653(11) 0.34774(12) 0.0135(3) Uani 1 1 d . . . . .
N005 N 0.24999(6) 0.44242(11) 0.34089(12) 0.0148(3) Uani 1 1 d . . . . .
N006 N 0.44124(6) 0.49559(10) 0.09328(11) 0.0128(3) Uani 1 1 d . . . . .
N007 N 0.51085(6) 0.36631(11) 0.52026(11) 0.0125(3) Uani 1 1 d . . . . .
N008 N 0.44586(6) 0.47836(11) 0.39501(12) 0.0131(3) Uani 1 1 d . . . . .
N009 N 0.24192(6) 0.44401(11) 0.15649(12) 0.0151(3) Uani 1 1 d . . . . .
N00A N 0.32266(6) 0.57288(11) 0.24147(12) 0.0135(3) Uani 1 1 d . . . . .
N00B N 0.29425(6) 0.41778(11) 0.14016(11) 0.0138(3) Uani 1 1 d . . . . .
N00C N 0.26763(6) 0.58490(11) 0.24870(12) 0.0150(3) Uani 1 1 d . . . . .
O00D O 0.59344(8) -0.17808(13) 0.4028(2) 0.0533(6) Uani 1 1 d . . . . .
C00E C 0.40579(8) 0.47968(13) 0.14435(14) 0.0128(4) Uani 1 1 d . . . . .
N00F N 0.39290(8) 0.24836(13) 0.24149(14) 0.0274(4) Uani 1 1 d . . . . .
C00G C 0.56564(9) 0.03976(15) 0.64974(19) 0.0276(5) Uani 1 1 d . . . . .
H00G H 0.561897 0.066193 0.713732 0.033 Uiso 1 1 calc R U . . .
C00H C 0.22471(9) 0.41557(14) 0.42306(15) 0.0197(4) Uani 1 1 d . . . . .
H00H H 0.187335 0.425543 0.436045 0.024 Uiso 1 1 calc R U . . .
C00I C 0.57885(9) -0.05256(16) 0.6344(2) 0.0325(6) Uani 1 1 d . . . . .
H00I H 0.585147 -0.095023 0.686969 0.039 Uiso 1 1 calc R U . . .
C00J C 0.41034(7) 0.46953(12) 0.33675(14) 0.0123(4) Uani 1 1 d . . . . .
C00K C 0.55874(8) 0.08756(14) 0.56138(17) 0.0211(4) Uani 1 1 d . . . . .
C00L C 0.37900(8) 0.32332(14) 0.23933(14) 0.0168(4) Uani 1 1 d . . . . .
C00M C 0.51679(8) 0.30990(13) 0.44204(15) 0.0170(4) Uani 1 1 d . . . . .
H00M H 0.509871 0.333134 0.376708 0.020 Uiso 1 1 calc R U . . .
C00N C 0.26199(9) 0.37121(14) 0.48528(15) 0.0222(4) Uani 1 1 d . . . . .
H00N H 0.255765 0.344578 0.548354 0.027 Uiso 1 1 calc R U . . .
C00O C 0.54279(8) 0.18344(14) 0.54743(16) 0.0181(4) Uani 1 1 d . . . . .
C00P C 0.31074(9) 0.37394(13) 0.43553(15) 0.0189(4) Uani 1 1 d . . . . .
H00P H 0.344438 0.349191 0.460236 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.51986(8) 0.33037(14) 0.61188(15) 0.0173(4) Uani 1 1 d . . . . .
H00Q H 0.515007 0.368428 0.668112 0.021 Uiso 1 1 calc R U . . .
C00R C 0.53575(8) 0.24131(14) 0.62831(15) 0.0196(4) Uani 1 1 d . . . . .
H00R H 0.541874 0.219497 0.694434 0.023 Uiso 1 1 calc R U . . .
C00S C 0.29305(9) 0.37164(14) 0.05393(15) 0.0192(4) Uani 1 1 d . . . . .
H00S H 0.324004 0.345710 0.024160 0.023 Uiso 1 1 calc R U . . .
C00T C 0.53248(8) 0.21989(14) 0.45261(15) 0.0188(4) Uani 1 1 d . . . . .
H00T H 0.536247 0.182808 0.395266 0.023 Uiso 1 1 calc R U . . .
C00U C 0.25628(9) 0.67487(14) 0.24911(14) 0.0210(4) Uani 1 1 d . . . . .
H00U H 0.221019 0.701064 0.253880 0.025 Uiso 1 1 calc R U . . .
C00V C 0.34474(9) 0.65634(13) 0.23643(14) 0.0187(4) Uani 1 1 d . . . . .
H00V H 0.382547 0.668544 0.230299 0.022 Uiso 1 1 calc R U . . .
C00W C 0.20893(8) 0.41377(14) 0.08130(15) 0.0196(4) Uani 1 1 d . . . . .
H00W H 0.170560 0.422976 0.075308 0.024 Uiso 1 1 calc R U . . .
C00X C 0.30434(10) 0.72221(14) 0.24147(15) 0.0243(5) Uani 1 1 d . . . . .
H00X H 0.308919 0.786474 0.239964 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.23976(9) 0.36734(14) 0.01446(15) 0.0223(4) Uani 1 1 d . . . . .
H00Y H 0.227357 0.338560 -0.045640 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.58163(9) -0.07438(15) 0.5360(2) 0.0315(6) Uani 1 1 d . . . . .
C010 C 0.59246(9) -0.16353(17) 0.4924(3) 0.0431(7) Uani 1 1 d . . . . .
H010 H 0.599160 -0.213300 0.536416 0.052 Uiso 1 1 calc R U . . .
B011 B 0.23053(9) 0.50022(16) 0.25044(16) 0.0168(4) Uani 1 1 d . . . . .
H011 H 0.191088 0.517073 0.253623 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N006 1.9447(16) 6_566 ?
Fe01 N006 1.9447(16) 2_655 ?
Fe01 N007 1.9970(16) . ?
Fe01 N007 1.9970(16) 5_666 ?
Fe01 N008 1.9242(15) 5_666 ?
Fe01 N008 1.9243(15) . ?
Fe02 N004 1.9683(16) . ?
Fe02 N00A 1.9820(16) . ?
Fe02 N00B 1.9774(15) . ?
Fe02 C00E 1.9258(19) . ?
Fe02 C00J 1.9039(19) . ?
Fe02 C00L 1.933(2) . ?
S003 C00K 1.724(2) . ?
S003 C00Z 1.731(2) . ?
N004 N005 1.360(2) . ?
N004 C00P 1.340(2) . ?
N005 C00H 1.344(3) . ?
N005 B011 1.541(3) . ?
N006 C00E 1.151(2) . ?
N007 C00M 1.349(2) . ?
N007 C00Q 1.349(2) . ?
N008 C00J 1.155(2) . ?
N009 N00B 1.364(2) . ?
N009 C00W 1.344(2) . ?
N009 B011 1.541(3) . ?
N00A N00C 1.367(2) . ?
N00A C00V 1.342(3) . ?
N00B C00S 1.340(2) . ?
N00C C00U 1.349(3) . ?
N00C B011 1.540(3) . ?
O00D C010 1.222(4) . ?
N00F C00L 1.152(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.410(3) . ?
C00G C00K 1.383(3) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.377(3) . ?
C00I H00I 0.9500 . ?
C00I C00Z 1.363(4) . ?
C00K C00O 1.470(3) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.381(3) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.391(3) . ?
C00O C00R 1.394(3) . ?
C00O C00T 1.395(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.379(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.392(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.374(3) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.387(3) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.375(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.462(4) . ?
C010 H010 0.9500 . ?
B011 H011 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N006 Fe01 N006 180.0 6_566 2_655 ?
N006 Fe01 N007 92.46(6) 6_566 . ?
N006 Fe01 N007 92.46(6) 2_655 5_666 ?
N006 Fe01 N007 87.54(6) 2_655 . ?
N006 Fe01 N007 87.54(6) 6_566 5_666 ?
N007 Fe01 N007 180.0 5_666 . ?
N008 Fe01 N006 88.31(6) . 6_566 ?
N008 Fe01 N006 91.69(6) 5_666 6_566 ?
N008 Fe01 N006 88.31(6) 5_666 2_655 ?
N008 Fe01 N006 91.69(6) . 2_655 ?
N008 Fe01 N007 91.26(6) . . ?
N008 Fe01 N007 91.26(6) 5_666 5_666 ?
N008 Fe01 N007 88.74(6) 5_666 . ?
N008 Fe01 N007 88.74(6) . 5_666 ?
N008 Fe01 N008 180.00(9) 5_666 . ?
N004 Fe02 N00A 88.33(7) . . ?
N004 Fe02 N00B 89.85(6) . . ?
N00B Fe02 N00A 87.10(6) . . ?
C00E Fe02 N004 175.13(7) . . ?
C00E Fe02 N00A 92.13(7) . . ?
C00E Fe02 N00B 95.01(7) . . ?
C00E Fe02 C00L 89.53(8) . . ?
C00J Fe02 N004 90.24(7) . . ?
C00J Fe02 N00A 95.98(7) . . ?
C00J Fe02 N00B 176.92(7) . . ?
C00J Fe02 C00E 84.89(8) . . ?
C00J Fe02 C00L 85.83(8) . . ?
C00L Fe02 N004 90.16(7) . . ?
C00L Fe02 N00A 177.65(7) . . ?
C00L Fe02 N00B 91.09(7) . . ?
C00K S003 C00Z 91.19(12) . . ?
N005 N004 Fe02 120.13(12) . . ?
C00P N004 Fe02 133.14(14) . . ?
C00P N004 N005 106.70(16) . . ?
N004 N005 B011 118.31(15) . . ?
C00H N005 N004 109.52(16) . . ?
C00H N005 B011 131.99(17) . . ?
C00E N006 Fe01 169.86(15) . 2_655 ?
C00M N007 Fe01 120.97(13) . . ?
C00Q N007 Fe01 121.65(13) . . ?
C00Q N007 C00M 116.79(17) . . ?
C00J N008 Fe01 174.19(16) . . ?
N00B N009 B011 118.89(15) . . ?
C00W N009 N00B 109.15(16) . . ?
C00W N009 B011 131.95(17) . . ?
N00C N00A Fe02 119.21(12) . . ?
C00V N00A Fe02 134.15(14) . . ?
C00V N00A N00C 106.64(16) . . ?
N009 N00B Fe02 119.27(12) . . ?
C00S N00B Fe02 133.73(14) . . ?
C00S N00B N009 106.96(15) . . ?
N00A N00C B011 118.76(15) . . ?
C00U N00C N00A 109.30(17) . . ?
C00U N00C B011 131.88(17) . . ?
N006 C00E Fe02 173.40(16) . . ?
C00I C00G H00G 123.7 . . ?
C00K C00G H00G 123.7 . . ?
C00K C00G C00I 112.5(2) . . ?
N005 C00H H00H 125.7 . . ?
N005 C00H C00N 108.69(18) . . ?
C00N C00H H00H 125.7 . . ?
C00G C00I H00I 123.6 . . ?
C00Z C00I C00G 112.8(2) . . ?
C00Z C00I H00I 123.6 . . ?
N008 C00J Fe02 176.62(17) . . ?
C00G C00K S003 111.50(17) . . ?
C00G C00K C00O 128.2(2) . . ?
C00O C00K S003 120.30(16) . . ?
N00F C00L Fe02 176.98(19) . . ?
N007 C00M H00M 118.5 . . ?
N007 C00M C00T 123.00(18) . . ?
C00T C00M H00M 118.5 . . ?
C00H C00N H00N 127.6 . . ?
C00H C00N C00P 104.88(18) . . ?
C00P C00N H00N 127.6 . . ?
C00R C00O C00K 121.60(19) . . ?
C00R C00O C00T 116.96(18) . . ?
C00T C00O C00K 121.42(19) . . ?
N004 C00P C00N 110.21(18) . . ?
N004 C00P H00P 124.9 . . ?
C00N C00P H00P 124.9 . . ?
N007 C00Q H00Q 118.3 . . ?
N007 C00Q C00R 123.50(19) . . ?
C00R C00Q H00Q 118.3 . . ?
C00O C00R H00R 120.2 . . ?
C00Q C00R C00O 119.70(18) . . ?
C00Q C00R H00R 120.2 . . ?
N00B C00S H00S 125.0 . . ?
N00B C00S C00Y 109.93(18) . . ?
C00Y C00S H00S 125.0 . . ?
C00M C00T C00O 120.03(19) . . ?
C00M C00T H00T 120.0 . . ?
C00O C00T H00T 120.0 . . ?
N00C C00U H00U 125.8 . . ?
N00C C00U C00X 108.49(18) . . ?
C00X C00U H00U 125.8 . . ?
N00A C00V H00V 124.9 . . ?
N00A C00V C00X 110.12(18) . . ?
C00X C00V H00V 124.9 . . ?
N009 C00W H00W 125.6 . . ?
N009 C00W C00Y 108.90(18) . . ?
C00Y C00W H00W 125.6 . . ?
C00U C00X C00V 105.44(18) . . ?
C00U C00X H00X 127.3 . . ?
C00V C00X H00X 127.3 . . ?
C00S C00Y H00Y 127.5 . . ?
C00W C00Y C00S 105.06(18) . . ?
C00W C00Y H00Y 127.5 . . ?
C00I C00Z S003 111.93(17) . . ?
C00I C00Z C010 128.0(2) . . ?
C010 C00Z S003 120.1(2) . . ?
O00D C010 C00Z 124.1(3) . . ?
O00D C010 H010 117.9 . . ?
C00Z C010 H010 117.9 . . ?
N005 B011 H011 111.9 . . ?
N009 B011 N005 106.83(16) . . ?
N009 B011 H011 111.9 . . ?
N00C B011 N005 106.92(15) . . ?
N00C B011 N009 107.10(16) . . ?
N00C B011 H011 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N007 C00M C00T 169.97(15) . . . . ?
Fe01 N007 C00Q C00R -169.74(15) . . . . ?
Fe02 N004 N005 C00H -178.73(13) . . . . ?
Fe02 N004 N005 B011 -3.1(2) . . . . ?
Fe02 N004 C00P C00N 178.67(14) . . . . ?
Fe02 N00A N00C C00U 179.31(12) . . . . ?
Fe02 N00A N00C B011 -3.1(2) . . . . ?
Fe02 N00A C00V C00X -179.26(14) . . . . ?
Fe02 N00B C00S C00Y 177.09(14) . . . . ?
S003 C00K C00O C00R -178.08(15) . . . . ?
S003 C00K C00O C00T 3.8(3) . . . . ?
S003 C00Z C010 O00D 0.1(3) . . . . ?
N004 N005 C00H C00N 0.0(2) . . . . ?
N004 N005 B011 N009 58.9(2) . . . . ?
N004 N005 B011 N00C -55.5(2) . . . . ?
N005 N004 C00P C00N 0.7(2) . . . . ?
N005 C00H C00N C00P 0.4(2) . . . . ?
N007 C00M C00T C00O 0.2(3) . . . . ?
N007 C00Q C00R C00O -0.5(3) . . . . ?
N009 N00B C00S C00Y -0.4(2) . . . . ?
N009 C00W C00Y C00S -0.1(2) . . . . ?
N00A N00C C00U C00X 0.4(2) . . . . ?
N00A N00C B011 N005 59.1(2) . . . . ?
N00A N00C B011 N009 -55.2(2) . . . . ?
N00A C00V C00X C00U -0.4(2) . . . . ?
N00B N009 C00W C00Y -0.2(2) . . . . ?
N00B N009 B011 N005 -58.9(2) . . . . ?
N00B N009 B011 N00C 55.4(2) . . . . ?
N00B C00S C00Y C00W 0.3(2) . . . . ?
N00C N00A C00V C00X 0.7(2) . . . . ?
N00C C00U C00X C00V 0.0(2) . . . . ?
C00G C00I C00Z S003 0.9(3) . . . . ?
C00G C00I C00Z C010 -177.8(2) . . . . ?
C00G C00K C00O C00R 4.3(3) . . . . ?
C00G C00K C00O C00T -173.9(2) . . . . ?
C00H N005 B011 N009 -126.6(2) . . . . ?
C00H N005 B011 N00C 119.0(2) . . . . ?
C00H C00N C00P N004 -0.7(2) . . . . ?
C00I C00G C00K S003 -0.4(2) . . . . ?
C00I C00G C00K C00O 177.4(2) . . . . ?
C00I C00Z C010 O00D 178.8(2) . . . . ?
C00K S003 C00Z C00I -0.99(18) . . . . ?
C00K S003 C00Z C010 177.89(18) . . . . ?
C00K C00G C00I C00Z -0.3(3) . . . . ?
C00K C00O C00R C00Q -178.90(18) . . . . ?
C00K C00O C00T C00M 179.06(18) . . . . ?
C00M N007 C00Q C00R 1.6(3) . . . . ?
C00P N004 N005 C00H -0.5(2) . . . . ?
C00P N004 N005 B011 175.21(17) . . . . ?
C00Q N007 C00M C00T -1.4(3) . . . . ?
C00R C00O C00T C00M 0.8(3) . . . . ?
C00T C00O C00R C00Q -0.7(3) . . . . ?
C00U N00C B011 N005 -124.0(2) . . . . ?
C00U N00C B011 N009 121.8(2) . . . . ?
C00V N00A N00C C00U -0.6(2) . . . . ?
C00V N00A N00C B011 176.95(16) . . . . ?
C00W N009 N00B Fe02 -177.57(13) . . . . ?
C00W N009 N00B C00S 0.4(2) . . . . ?
C00W N009 B011 N005 121.8(2) . . . . ?
C00W N009 B011 N00C -123.9(2) . . . . ?
C00Z S003 C00K C00G 0.80(17) . . . . ?
C00Z S003 C00K C00O -177.22(17) . . . . ?
B011 N005 C00H C00N -174.83(19) . . . . ?
B011 N009 N00B Fe02 3.0(2) . . . . ?
B011 N009 N00B C00S -179.09(17) . . . . ?
B011 N009 C00W C00Y 179.17(19) . . . . ?
B011 N00C C00U C00X -176.79(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-300K
_database_code_depnum_ccdc_archive 'CCDC 2492108'
loop_
_audit_author_name
_audit_author_address
'Xinfeng Li'
;Dalian university of technology
China
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 B Fe1.5 N10 O S'
_chemical_formula_sum            'C23 H19 B Fe1.50 N10 O S'
_chemical_formula_weight         578.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.8845(9)
_cell_length_b                   15.0561(5)
_cell_length_c                   13.7220(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5141.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.9336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            109575
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3949
_reflns_number_total             5896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+12.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B012(H012)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.03045(18) Uani 1 2 d S . P . .
Fe02 Fe 0.34947(2) 0.44755(3) 0.75074(4) 0.03265(15) Uani 1 1 d . . . . .
S003 S 0.42819(5) 0.97430(8) 0.41084(10) 0.0570(3) Uani 1 1 d . . . . .
N004 N 0.31873(14) 0.5682(2) 0.7588(2) 0.0401(7) Uani 1 1 d . . . . .
N005 N 0.48575(13) 0.6448(2) 0.5096(2) 0.0400(8) Uani 1 1 d . . . . .
N006 N 0.28845(12) 0.4167(2) 0.6646(2) 0.0392(8) Uani 1 1 d . . . . .
N007 N 0.30549(13) 0.4151(2) 0.8653(2) 0.0406(8) Uani 1 1 d . . . . .
N008 N 0.23784(13) 0.4396(2) 0.6906(3) 0.0427(8) Uani 1 1 d . . . . .
N009 N 0.26440(14) 0.5780(2) 0.7732(3) 0.0442(8) Uani 1 1 d . . . . .
N00A N 0.43165(13) 0.4827(2) 0.5910(3) 0.0428(8) Uani 1 1 d . . . . .
N00B N 0.44536(13) 0.5020(2) 0.8776(3) 0.0438(8) Uani 1 1 d . . . . .
N00C N 0.25317(14) 0.4407(2) 0.8690(2) 0.0439(8) Uani 1 1 d . . . . .
O00D O 0.40843(18) 1.1504(3) 0.3267(3) 0.0848(12) Uani 1 1 d . . . . .
C00E C 0.40946(16) 0.4817(3) 0.8311(3) 0.0380(9) Uani 1 1 d . . . . .
C00F C 0.39813(15) 0.4725(3) 0.6469(3) 0.0370(8) Uani 1 1 d . . . . .
C00G C 0.37645(16) 0.3273(3) 0.7429(3) 0.0428(9) Uani 1 1 d . . . . .
C00H C 0.43331(17) 0.9723(3) 0.5961(4) 0.0464(10) Uani 1 1 d . . . . .
H00H H 0.437257 0.953404 0.660169 0.056 Uiso 1 1 calc R U . . .
N00I N 0.39145(19) 0.2563(3) 0.7348(3) 0.0673(12) Uani 1 1 d . . . . .
C00J C 0.45484(17) 0.8242(3) 0.5153(3) 0.0453(10) Uani 1 1 d . . . . .
C00K C 0.47328(19) 0.6853(3) 0.5931(3) 0.0524(11) Uani 1 1 d . . . . .
H00K H 0.474989 0.652156 0.650166 0.063 Uiso 1 1 calc R U . . .
C00L C 0.48309(18) 0.6937(3) 0.4283(3) 0.0495(11) Uani 1 1 d . . . . .
H00L H 0.491573 0.666822 0.369253 0.059 Uiso 1 1 calc R U . . .
C00M C 0.43978(17) 0.9178(3) 0.5180(4) 0.0507(11) Uani 1 1 d . . . . .
C00N C 0.46838(19) 0.7819(3) 0.4279(3) 0.0526(11) Uani 1 1 d . . . . .
H00N H 0.467454 0.813345 0.369567 0.063 Uiso 1 1 calc R U . . .
C00O C 0.40550(19) 1.1520(3) 0.4151(4) 0.0578(12) Uani 1 1 d . . . . .
C00P C 0.41625(17) 1.0724(3) 0.4730(4) 0.0503(11) Uani 1 1 d . . . . .
C00Q C 0.3162(2) 0.3739(3) 0.9487(3) 0.0537(11) Uani 1 1 d . . . . .
H00Q H 0.349286 0.349680 0.965550 0.064 Uiso 1 1 calc R U . . .
C00R C 0.2522(2) 0.6651(3) 0.7775(3) 0.0554(12) Uani 1 1 d . . . . .
H00R H 0.218010 0.688816 0.786625 0.066 Uiso 1 1 calc R U . . .
C00S C 0.45803(19) 0.7731(3) 0.6003(4) 0.0541(11) Uani 1 1 d . . . . .
H00S H 0.450014 0.797997 0.660577 0.065 Uiso 1 1 calc R U . . .
C00T C 0.28520(19) 0.3758(3) 0.5784(3) 0.0523(11) Uani 1 1 d . . . . .
H00T H 0.314378 0.353850 0.543554 0.063 Uiso 1 1 calc R U . . .
C00U C 0.20397(19) 0.4124(3) 0.6216(4) 0.0587(13) Uani 1 1 d . . . . .
H00U H 0.166906 0.420257 0.622752 0.070 Uiso 1 1 calc R U . . .
C00V C 0.2709(2) 0.3725(3) 1.0066(3) 0.0602(13) Uani 1 1 d . . . . .
H00V H 0.267597 0.347257 1.068192 0.072 Uiso 1 1 calc R U . . .
C00W C 0.2325(2) 0.4151(3) 0.9558(3) 0.0552(12) Uani 1 1 d . . . . .
H00W H 0.197494 0.425216 0.976839 0.066 Uiso 1 1 calc R U . . .
C00X C 0.3390(2) 0.6511(3) 0.7548(3) 0.0509(11) Uani 1 1 d . . . . .
H00X H 0.375042 0.664911 0.745562 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.2983(2) 0.7124(3) 0.7663(4) 0.0632(14) Uani 1 1 d . . . . .
H00Y H 0.301715 0.773949 0.766331 0.076 Uiso 1 1 calc R U . . .
C00Z C 0.2322(2) 0.3708(3) 0.5484(4) 0.0640(14) Uani 1 1 d . . . . .
H00Z H 0.218708 0.345213 0.491725 0.077 Uiso 1 1 calc R U . . .
C010 C 0.41985(18) 1.0615(3) 0.5702(4) 0.0586(13) Uani 1 1 d . . . . .
H010 H 0.414242 1.106788 0.615187 0.070 Uiso 1 1 calc R U . . .
C011 C 0.3896(2) 1.2341(3) 0.4700(4) 0.0685(15) Uani 1 1 d . . . . .
H01A H 0.401694 1.285681 0.435121 0.103 Uiso 1 1 calc R U . . .
H01B H 0.405699 1.233217 0.533535 0.103 Uiso 1 1 calc R U . . .
H01C H 0.351188 1.236072 0.476352 0.103 Uiso 1 1 calc R U . . .
B012 B 0.22973(19) 0.4947(4) 0.7838(4) 0.0485(12) Uani 1 1 d . . . . .
H012 H 0.191812 0.509379 0.794422 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N005 2.213(3) . ?
Fe01 N005 2.213(3) 5_666 ?
Fe01 N00A 2.126(3) 5_666 ?
Fe01 N00A 2.126(3) . ?
Fe01 N00B 2.161(3) 7_565 ?
Fe01 N00B 2.161(3) 3_656 ?
Fe02 N004 1.974(3) . ?
Fe02 N006 1.980(3) . ?
Fe02 N007 1.977(3) . ?
Fe02 C00E 1.926(4) . ?
Fe02 C00F 1.907(4) . ?
Fe02 C00G 1.934(4) . ?
S003 C00M 1.723(5) . ?
S003 C00P 1.731(5) . ?
N004 N009 1.374(5) . ?
N004 C00X 1.347(5) . ?
N005 C00K 1.335(5) . ?
N005 C00L 1.338(5) . ?
N006 N008 1.354(4) . ?
N006 C00T 1.335(5) . ?
N007 N00C 1.359(5) . ?
N007 C00Q 1.329(5) . ?
N008 C00U 1.332(5) . ?
N008 B012 1.538(6) . ?
N009 C00R 1.349(5) . ?
N009 B012 1.529(6) . ?
N00A C00F 1.144(5) . ?
N00B C00E 1.140(5) . ?
N00C C00W 1.353(5) . ?
N00C B012 1.539(6) . ?
O00D C00O 1.216(6) . ?
C00G N00I 1.138(5) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.359(6) . ?
C00H C010 1.429(6) . ?
C00J C00M 1.460(6) . ?
C00J C00N 1.399(6) . ?
C00J C00S 1.399(6) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.379(6) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.378(6) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.463(7) . ?
C00O C011 1.501(7) . ?
C00P C010 1.347(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.379(6) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.360(7) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.384(6) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.376(7) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.346(7) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.380(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
B012 H012 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Fe01 N005 180.0 5_666 . ?
N00A Fe01 N005 92.42(13) . 5_666 ?
N00A Fe01 N005 92.42(12) 5_666 . ?
N00A Fe01 N005 87.58(12) . . ?
N00A Fe01 N005 87.58(12) 5_666 5_666 ?
N00A Fe01 N00A 180.00(15) . 5_666 ?
N00A Fe01 N00B 92.80(13) . 3_656 ?
N00A Fe01 N00B 87.20(13) . 7_565 ?
N00A Fe01 N00B 92.80(13) 5_666 7_565 ?
N00A Fe01 N00B 87.20(13) 5_666 3_656 ?
N00B Fe01 N005 87.65(13) 7_565 . ?
N00B Fe01 N005 92.35(13) 3_656 . ?
N00B Fe01 N005 87.66(13) 3_656 5_666 ?
N00B Fe01 N005 92.34(13) 7_565 5_666 ?
N00B Fe01 N00B 180.0 7_565 3_656 ?
N004 Fe02 N006 87.28(14) . . ?
N004 Fe02 N007 88.21(14) . . ?
N007 Fe02 N006 89.55(14) . . ?
C00E Fe02 N004 91.28(15) . . ?
C00E Fe02 N006 177.62(16) . . ?
C00E Fe02 N007 92.30(15) . . ?
C00E Fe02 C00G 90.75(17) . . ?
C00F Fe02 N004 96.13(15) . . ?
C00F Fe02 N006 94.99(15) . . ?
C00F Fe02 N007 173.86(15) . . ?
C00F Fe02 C00E 83.28(17) . . ?
C00F Fe02 C00G 85.53(17) . . ?
C00G Fe02 N004 177.52(16) . . ?
C00G Fe02 N006 90.74(16) . . ?
C00G Fe02 N007 90.28(16) . . ?
C00M S003 C00P 91.7(2) . . ?
N009 N004 Fe02 119.2(2) . . ?
C00X N004 Fe02 134.9(3) . . ?
C00X N004 N009 106.0(3) . . ?
C00K N005 Fe01 122.6(3) . . ?
C00K N005 C00L 116.9(4) . . ?
C00L N005 Fe01 120.0(3) . . ?
N008 N006 Fe02 119.7(3) . . ?
C00T N006 Fe02 133.1(3) . . ?
C00T N006 N008 107.1(3) . . ?
N00C N007 Fe02 119.3(3) . . ?
C00Q N007 Fe02 133.6(3) . . ?
C00Q N007 N00C 107.0(3) . . ?
N006 N008 B012 118.6(3) . . ?
C00U N008 N006 108.8(4) . . ?
C00U N008 B012 132.4(4) . . ?
N004 N009 B012 118.8(3) . . ?
C00R N009 N004 109.4(4) . . ?
C00R N009 B012 131.8(4) . . ?
C00F N00A Fe01 173.7(3) . . ?
C00E N00B Fe01 157.7(3) . 3_656 ?
N007 N00C B012 119.0(3) . . ?
C00W N00C N007 108.5(4) . . ?
C00W N00C B012 132.4(4) . . ?
N00B C00E Fe02 179.1(4) . . ?
N00A C00F Fe02 172.2(4) . . ?
N00I C00G Fe02 177.4(4) . . ?
C00M C00H H00H 123.2 . . ?
C00M C00H C010 113.6(5) . . ?
C010 C00H H00H 123.2 . . ?
C00N C00J C00M 121.5(4) . . ?
C00N C00J C00S 116.8(4) . . ?
C00S C00J C00M 121.6(4) . . ?
N005 C00K H00K 117.8 . . ?
N005 C00K C00S 124.3(4) . . ?
C00S C00K H00K 117.8 . . ?
N005 C00L H00L 118.4 . . ?
N005 C00L C00N 123.2(4) . . ?
C00N C00L H00L 118.4 . . ?
C00H C00M S003 110.8(3) . . ?
C00H C00M C00J 129.3(5) . . ?
C00J C00M S003 119.9(4) . . ?
C00J C00N H00N 120.0 . . ?
C00L C00N C00J 119.9(4) . . ?
C00L C00N H00N 120.0 . . ?
O00D C00O C00P 121.0(5) . . ?
O00D C00O C011 122.2(5) . . ?
C00P C00O C011 116.9(5) . . ?
C00O C00P S003 117.6(4) . . ?
C010 C00P S003 111.9(4) . . ?
C010 C00P C00O 130.5(5) . . ?
N007 C00Q H00Q 125.1 . . ?
N007 C00Q C00V 109.9(4) . . ?
C00V C00Q H00Q 125.1 . . ?
N009 C00R H00R 125.8 . . ?
N009 C00R C00Y 108.3(4) . . ?
C00Y C00R H00R 125.8 . . ?
C00J C00S H00S 120.6 . . ?
C00K C00S C00J 118.9(4) . . ?
C00K C00S H00S 120.6 . . ?
N006 C00T H00T 124.9 . . ?
N006 C00T C00Z 110.3(4) . . ?
C00Z C00T H00T 124.9 . . ?
N008 C00U H00U 125.2 . . ?
N008 C00U C00Z 109.6(4) . . ?
C00Z C00U H00U 125.2 . . ?
C00Q C00V H00V 127.0 . . ?
C00W C00V C00Q 105.9(4) . . ?
C00W C00V H00V 127.0 . . ?
N00C C00W H00W 125.6 . . ?
C00V C00W N00C 108.7(4) . . ?
C00V C00W H00W 125.6 . . ?
N004 C00X H00X 125.0 . . ?
N004 C00X C00Y 109.9(4) . . ?
C00Y C00X H00X 125.0 . . ?
C00R C00Y C00X 106.4(4) . . ?
C00R C00Y H00Y 126.8 . . ?
C00X C00Y H00Y 126.8 . . ?
C00T C00Z H00Z 127.9 . . ?
C00U C00Z C00T 104.1(4) . . ?
C00U C00Z H00Z 127.9 . . ?
C00H C010 H010 124.0 . . ?
C00P C010 C00H 112.1(4) . . ?
C00P C010 H010 124.0 . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N008 B012 N00C 107.3(4) . . ?
N008 B012 H012 111.8 . . ?
N009 B012 N008 106.8(4) . . ?
N009 B012 N00C 106.9(4) . . ?
N009 B012 H012 111.8 . . ?
N00C B012 H012 111.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N005 C00K C00S -172.1(4) . . . . ?
Fe01 N005 C00L C00N 172.4(3) . . . . ?
Fe02 N004 N009 C00R 179.3(3) . . . . ?
Fe02 N004 N009 B012 0.7(5) . . . . ?
Fe02 N004 C00X C00Y -179.0(3) . . . . ?
Fe02 N006 N008 C00U 179.7(3) . . . . ?
Fe02 N006 N008 B012 3.9(5) . . . . ?
Fe02 N006 C00T C00Z -179.8(3) . . . . ?
Fe02 N007 N00C C00W -176.8(3) . . . . ?
Fe02 N007 N00C B012 -0.2(5) . . . . ?
Fe02 N007 C00Q C00V 176.8(3) . . . . ?
S003 C00P C010 C00H 0.8(5) . . . . ?
N004 N009 C00R C00Y -0.2(5) . . . . ?
N004 N009 B012 N008 -57.9(5) . . . . ?
N004 N009 B012 N00C 56.7(5) . . . . ?
N004 C00X C00Y C00R 0.0(6) . . . . ?
N005 C00K C00S C00J 0.4(7) . . . . ?
N005 C00L C00N C00J -0.6(7) . . . . ?
N006 N008 C00U C00Z -0.1(5) . . . . ?
N006 N008 B012 N009 55.2(5) . . . . ?
N006 N008 B012 N00C -59.2(5) . . . . ?
N006 C00T C00Z C00U 0.8(6) . . . . ?
N007 N00C C00W C00V -0.8(5) . . . . ?
N007 N00C B012 N008 57.0(5) . . . . ?
N007 N00C B012 N009 -57.3(5) . . . . ?
N007 C00Q C00V C00W -0.6(6) . . . . ?
N008 N006 C00T C00Z -0.8(5) . . . . ?
N008 C00U C00Z C00T -0.4(6) . . . . ?
N009 N004 C00X C00Y -0.1(5) . . . . ?
N009 C00R C00Y C00X 0.1(6) . . . . ?
N00C N007 C00Q C00V 0.2(5) . . . . ?
O00D C00O C00P S003 -4.8(7) . . . . ?
O00D C00O C00P C010 173.5(5) . . . . ?
C00K N005 C00L C00N 0.1(7) . . . . ?
C00L N005 C00K C00S 0.1(7) . . . . ?
C00M S003 C00P C00O 177.3(4) . . . . ?
C00M S003 C00P C010 -1.3(4) . . . . ?
C00M C00H C010 C00P 0.2(6) . . . . ?
C00M C00J C00N C00L 179.1(4) . . . . ?
C00M C00J C00S C00K -179.0(4) . . . . ?
C00N C00J C00M S003 10.1(6) . . . . ?
C00N C00J C00M C00H -169.2(4) . . . . ?
C00N C00J C00S C00K -1.0(7) . . . . ?
C00O C00P C010 C00H -177.5(4) . . . . ?
C00P S003 C00M C00H 1.4(4) . . . . ?
C00P S003 C00M C00J -178.0(4) . . . . ?
C00Q N007 N00C C00W 0.4(5) . . . . ?
C00Q N007 N00C B012 177.0(4) . . . . ?
C00Q C00V C00W N00C 0.9(6) . . . . ?
C00R N009 B012 N008 123.9(5) . . . . ?
C00R N009 B012 N00C -121.5(5) . . . . ?
C00S C00J C00M S003 -171.9(3) . . . . ?
C00S C00J C00M C00H 8.8(7) . . . . ?
C00S C00J C00N C00L 1.1(7) . . . . ?
C00T N006 N008 C00U 0.5(5) . . . . ?
C00T N006 N008 B012 -175.2(4) . . . . ?
C00U N008 B012 N009 -119.4(5) . . . . ?
C00U N008 B012 N00C 126.2(5) . . . . ?
C00W N00C B012 N008 -127.3(5) . . . . ?
C00W N00C B012 N009 118.3(5) . . . . ?
C00X N004 N009 C00R 0.2(5) . . . . ?
C00X N004 N009 B012 -178.4(4) . . . . ?
C010 C00H C00M S003 -1.2(5) . . . . ?
C010 C00H C00M C00J 178.2(4) . . . . ?
C011 C00O C00P S003 173.8(4) . . . . ?
C011 C00O C00P C010 -7.9(8) . . . . ?
B012 N008 C00U C00Z 174.9(5) . . . . ?
B012 N009 C00R C00Y 178.1(5) . . . . ?
B012 N00C C00W C00V -176.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-300K
_database_code_depnum_ccdc_archive 'CCDC 2492109'
loop_
_audit_author_name
_audit_author_address
'Xinfeng Li'
;Dalian university of technology
China
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 B Fe1.5 N10 O S'
_chemical_formula_sum            'C22 H17 B Fe1.50 N10 O S'
_chemical_formula_weight         564.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.9757(14)
_cell_length_b                   14.8152(10)
_cell_length_c                   13.6874(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.579(2)
_cell_angle_gamma                90
_cell_volume                     5059.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    300.1
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9439.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      300.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5166
_reflns_number_total             5800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+4.2830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.02735(7) Uani 1 2 d S . P . .
Fe02 Fe 0.64992(2) 0.55562(2) 0.76103(2) 0.02790(6) Uani 1 1 d . . . . .
S003 S 0.42930(2) 0.98698(4) 0.54116(6) 0.0776(2) Uani 1 1 d . . . . .
N004 N 0.67927(5) 0.43169(8) 0.75873(9) 0.0346(3) Uani 1 1 d . . . . .
N005 N 0.69769(5) 0.58603(9) 0.65510(9) 0.0361(3) Uani 1 1 d . . . . .
N006 N 0.56552(5) 0.50300(9) 0.90561(10) 0.0401(3) Uani 1 1 d . . . . .
N007 N 0.48744(5) 0.64560(9) 0.47889(10) 0.0401(3) Uani 1 1 d . . . . .
N008 N 0.70780(5) 0.58497(9) 0.85911(9) 0.0358(3) Uani 1 1 d . . . . .
N009 N 0.73309(5) 0.42002(9) 0.75258(10) 0.0390(3) Uani 1 1 d . . . . .
N00A N 0.55582(5) 0.52300(10) 0.61628(10) 0.0417(3) Uani 1 1 d . . . . .
N00B N 0.75002(5) 0.56053(9) 0.66217(10) 0.0395(3) Uani 1 1 d . . . . .
N00C N 0.75885(5) 0.55910(10) 0.84276(10) 0.0403(3) Uani 1 1 d . . . . .
C00D C 0.59912(6) 0.52253(10) 0.85533(11) 0.0330(3) Uani 1 1 d . . . . .
C00E C 0.59184(6) 0.53294(10) 0.66971(11) 0.0346(3) Uani 1 1 d . . . . .
C00F C 0.62430(7) 0.67820(11) 0.76369(13) 0.0419(4) Uani 1 1 d . . . . .
C00G C 0.65761(8) 0.34937(12) 0.76177(13) 0.0488(4) Uani 1 1 d . . . . .
H00G H 0.621249 0.337451 0.766344 0.059 Uiso 1 1 calc R U . . .
C00H C 0.48043(8) 0.69937(12) 0.55519(14) 0.0488(4) Uani 1 1 d . . . . .
H00H H 0.486677 0.675922 0.617690 0.059 Uiso 1 1 calc R U . . .
C00I C 0.68989(8) 0.62656(12) 0.56859(13) 0.0494(4) Uani 1 1 d . . . . .
H00I H 0.657402 0.650294 0.544702 0.059 Uiso 1 1 calc R U . . .
N00J N 0.61058(8) 0.75174(11) 0.76269(15) 0.0699(5) Uani 1 1 d . . . . .
C00K C 0.47844(8) 0.68132(13) 0.39005(14) 0.0532(4) Uani 1 1 d . . . . .
H00K H 0.483380 0.644938 0.335822 0.064 Uiso 1 1 calc R U . . .
C00L C 0.70940(8) 0.62869(12) 0.94411(13) 0.0481(4) Uani 1 1 d . . . . .
H00L H 0.679866 0.653601 0.973166 0.058 Uiso 1 1 calc R U . . .
C00M C 0.46436(8) 0.78824(13) 0.54605(16) 0.0551(5) Uani 1 1 d . . . . .
H00M H 0.459878 0.823192 0.601530 0.066 Uiso 1 1 calc R U . . .
C00N C 0.79123(8) 0.58735(14) 0.91732(14) 0.0530(5) Uani 1 1 d . . . . .
H00N H 0.828071 0.578136 0.923196 0.064 Uiso 1 1 calc R U . . .
C00O C 0.45494(7) 0.82504(12) 0.45409(16) 0.0511(4) Uani 1 1 d . . . . .
C00P C 0.73698(9) 0.62817(14) 0.51971(14) 0.0595(5) Uani 1 1 d . . . . .
H00P H 0.742508 0.652851 0.458507 0.071 Uiso 1 1 calc R U . . .
O00Q O 0.40489(13) 1.18047(19) 0.5995(4) 0.1657(19) Uani 1 1 d . . . . .
C00R C 0.77375(8) 0.58566(14) 0.58064(14) 0.0529(5) Uani 1 1 d . . . . .
H00R H 0.809496 0.575766 0.567615 0.064 Uiso 1 1 calc R U . . .
C00S C 0.74397(9) 0.33129(13) 0.75123(13) 0.0530(5) Uani 1 1 d . . . . .
H00S H 0.777835 0.305881 0.746974 0.064 Uiso 1 1 calc R U . . .
C00T C 0.69717(10) 0.28455(13) 0.75713(15) 0.0621(5) Uani 1 1 d . . . . .
H00T H 0.692815 0.222214 0.757870 0.075 Uiso 1 1 calc R U . . .
C00U C 0.76155(9) 0.63160(14) 0.98292(14) 0.0586(5) Uani 1 1 d . . . . .
H00U H 0.773660 0.658170 1.041381 0.070 Uiso 1 1 calc R U . . .
C00V C 0.46220(9) 0.76940(14) 0.37458(16) 0.0596(5) Uani 1 1 d . . . . .
H00V H 0.456189 0.791160 0.311303 0.072 Uiso 1 1 calc R U . . .
B00W B 0.76922(7) 0.50381(14) 0.75069(15) 0.0432(4) Uani 1 1 d . . . . .
H00W H 0.807100 0.487352 0.747452 0.052 Uiso 1 1 calc R U . . .
C00X C 0.43940(7) 0.92056(13) 0.4414(2) 0.0632(6) Uani 1 1 d . . . . .
C00Y C 0.41701(9) 1.07942(16) 0.4680(4) 0.0960(12) Uani 1 1 d . . . . .
C00Z C 0.41982(11) 1.05924(18) 0.3722(3) 0.1034(13) Uani 1 1 d . . . . .
H00Z H 0.413826 1.101229 0.322405 0.124 Uiso 1 1 calc R U . . .
C010 C 0.43277(9) 0.96803(16) 0.3552(2) 0.0824(8) Uani 1 1 d . . . . .
H010 H 0.436367 0.943094 0.293517 0.099 Uiso 1 1 calc R U . . .
C1 C 0.40638(13) 1.1668(2) 0.5140(5) 0.141(2) Uani 1 1 d . . . . .
H1 H 0.400270 1.215870 0.472622 0.169 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N006 2.1306(13) 6_565 ?
Fe01 N006 2.1306(13) 2_656 ?
Fe01 N007 2.1971(14) 5_666 ?
Fe01 N007 2.1971(14) . ?
Fe01 N00A 2.0959(14) 5_666 ?
Fe01 N00A 2.0960(14) . ?
Fe02 N004 1.9777(13) . ?
Fe02 N005 1.9708(13) . ?
Fe02 N008 1.9765(13) . ?
Fe02 C00D 1.9140(15) . ?
Fe02 C00E 1.9018(15) . ?
Fe02 C00F 1.9263(17) . ?
S003 C00X 1.711(3) . ?
S003 C00Y 1.716(3) . ?
N004 N009 1.3618(18) . ?
N004 C00G 1.336(2) . ?
N005 N00B 1.3598(18) . ?
N005 C00I 1.334(2) . ?
N006 C00D 1.146(2) . ?
N007 C00H 1.331(2) . ?
N007 C00K 1.336(2) . ?
N008 N00C 1.3593(18) . ?
N008 C00L 1.331(2) . ?
N009 C00S 1.343(2) . ?
N009 B00W 1.536(2) . ?
N00A C00E 1.143(2) . ?
N00B C00R 1.340(2) . ?
N00B B00W 1.534(2) . ?
N00C C00N 1.340(2) . ?
N00C B00W 1.535(2) . ?
C00F N00J 1.142(2) . ?
C00G H00G 0.9300 . ?
C00G C00T 1.381(3) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.381(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.379(3) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.380(3) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.385(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.382(3) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.359(3) . ?
C00O C00V 1.384(3) . ?
C00O C00X 1.476(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.366(3) . ?
O00Q C1 1.189(7) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.364(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
B00W H00W 0.9800 . ?
C00X C010 1.376(3) . ?
C00Y C00Z 1.349(5) . ?
C00Y C1 1.470(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.411(4) . ?
C010 H010 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N006 Fe01 N006 180.0 6_565 2_656 ?
N006 Fe01 N007 87.15(5) 6_565 5_666 ?
N006 Fe01 N007 92.85(5) 2_656 5_666 ?
N006 Fe01 N007 87.14(5) 2_656 . ?
N006 Fe01 N007 92.86(5) 6_565 . ?
N007 Fe01 N007 180.0 . 5_666 ?
N00A Fe01 N006 87.77(5) 5_666 2_656 ?
N00A Fe01 N006 92.23(5) 5_666 6_565 ?
N00A Fe01 N006 87.77(5) . 6_565 ?
N00A Fe01 N006 92.23(5) . 2_656 ?
N00A Fe01 N007 88.49(5) 5_666 . ?
N00A Fe01 N007 88.49(5) . 5_666 ?
N00A Fe01 N007 91.51(5) . . ?
N00A Fe01 N007 91.51(5) 5_666 5_666 ?
N00A Fe01 N00A 180.0 5_666 . ?
N005 Fe02 N004 87.91(5) . . ?
N005 Fe02 N008 90.05(5) . . ?
N008 Fe02 N004 87.41(5) . . ?
C00D Fe02 N004 91.74(6) . . ?
C00D Fe02 N005 175.03(6) . . ?
C00D Fe02 N008 94.88(6) . . ?
C00D Fe02 C00F 89.88(7) . . ?
C00E Fe02 N004 95.61(6) . . ?
C00E Fe02 N005 91.49(6) . . ?
C00E Fe02 N008 176.66(6) . . ?
C00E Fe02 C00D 83.62(6) . . ?
C00E Fe02 C00F 86.26(7) . . ?
C00F Fe02 N004 177.65(6) . . ?
C00F Fe02 N005 90.63(6) . . ?
C00F Fe02 N008 90.76(7) . . ?
C00X S003 C00Y 91.25(17) . . ?
N009 N004 Fe02 119.11(10) . . ?
C00G N004 Fe02 134.13(12) . . ?
C00G N004 N009 106.76(13) . . ?
N00B N005 Fe02 119.73(10) . . ?
C00I N005 Fe02 133.38(12) . . ?
C00I N005 N00B 106.84(13) . . ?
C00D N006 Fe01 166.54(13) . 2_656 ?
C00H N007 Fe01 120.49(11) . . ?
C00H N007 C00K 117.03(16) . . ?
C00K N007 Fe01 121.72(12) . . ?
N00C N008 Fe02 119.26(10) . . ?
C00L N008 Fe02 133.88(12) . . ?
C00L N008 N00C 106.85(14) . . ?
N004 N009 B00W 118.74(13) . . ?
C00S N009 N004 109.03(15) . . ?
C00S N009 B00W 132.21(15) . . ?
C00E N00A Fe01 169.80(14) . . ?
N005 N00B B00W 118.28(12) . . ?
C00R N00B N005 108.87(15) . . ?
C00R N00B B00W 132.54(15) . . ?
N008 N00C B00W 118.68(13) . . ?
C00N N00C N008 108.96(15) . . ?
C00N N00C B00W 132.33(15) . . ?
N006 C00D Fe02 174.31(14) . . ?
N00A C00E Fe02 176.75(15) . . ?
N00J C00F Fe02 177.31(17) . . ?
N004 C00G H00G 125.0 . . ?
N004 C00G C00T 109.99(18) . . ?
C00T C00G H00G 125.0 . . ?
N007 C00H H00H 118.4 . . ?
N007 C00H C00M 123.20(18) . . ?
C00M C00H H00H 118.4 . . ?
N005 C00I H00I 124.9 . . ?
N005 C00I C00P 110.16(18) . . ?
C00P C00I H00I 124.9 . . ?
N007 C00K H00K 118.3 . . ?
N007 C00K C00V 123.40(19) . . ?
C00V C00K H00K 118.3 . . ?
N008 C00L H00L 125.0 . . ?
N008 C00L C00U 109.95(17) . . ?
C00U C00L H00L 125.0 . . ?
C00H C00M H00M 120.1 . . ?
C00H C00M C00O 119.71(19) . . ?
C00O C00M H00M 120.1 . . ?
N00C C00N H00N 125.5 . . ?
N00C C00N C00U 108.98(17) . . ?
C00U C00N H00N 125.5 . . ?
C00M C00O C00V 117.29(17) . . ?
C00M C00O C00X 121.3(2) . . ?
C00V C00O C00X 121.44(19) . . ?
C00I C00P H00P 127.5 . . ?
C00R C00P C00I 105.09(16) . . ?
C00R C00P H00P 127.5 . . ?
N00B C00R C00P 109.04(17) . . ?
N00B C00R H00R 125.5 . . ?
C00P C00R H00R 125.5 . . ?
N009 C00S H00S 125.6 . . ?
N009 C00S C00T 108.77(17) . . ?
C00T C00S H00S 125.6 . . ?
C00G C00T H00T 127.3 . . ?
C00S C00T C00G 105.45(17) . . ?
C00S C00T H00T 127.3 . . ?
C00L C00U H00U 127.4 . . ?
C00N C00U C00L 105.26(16) . . ?
C00N C00U H00U 127.4 . . ?
C00K C00V C00O 119.38(18) . . ?
C00K C00V H00V 120.3 . . ?
C00O C00V H00V 120.3 . . ?
N009 B00W H00W 111.6 . . ?
N00B B00W N009 107.05(14) . . ?
N00B B00W N00C 107.34(14) . . ?
N00B B00W H00W 111.6 . . ?
N00C B00W N009 107.25(14) . . ?
N00C B00W H00W 111.6 . . ?
C00O C00X S003 120.31(18) . . ?
C010 C00X S003 111.93(19) . . ?
C010 C00X C00O 127.7(3) . . ?
C00Z C00Y S003 112.0(2) . . ?
C00Z C00Y C1 129.1(4) . . ?
C1 C00Y S003 118.9(4) . . ?
C00Y C00Z H00Z 123.4 . . ?
C00Y C00Z C010 113.2(3) . . ?
C010 C00Z H00Z 123.4 . . ?
C00X C010 C00Z 111.6(3) . . ?
C00X C010 H010 124.2 . . ?
C00Z C010 H010 124.2 . . ?
O00Q C1 C00Y 125.9(5) . . ?
O00Q C1 H1 117.1 . . ?
C00Y C1 H1 117.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N007 C00H C00M -169.82(15) . . . . ?
Fe01 N007 C00K C00V 169.57(15) . . . . ?
Fe02 N004 N009 C00S -179.46(11) . . . . ?
Fe02 N004 N009 B00W 1.77(18) . . . . ?
Fe02 N004 C00G C00T 179.55(13) . . . . ?
Fe02 N005 N00B C00R 177.81(12) . . . . ?
Fe02 N005 N00B B00W 3.43(19) . . . . ?
Fe02 N005 C00I C00P -177.66(13) . . . . ?
Fe02 N008 N00C C00N 178.88(12) . . . . ?
Fe02 N008 N00C B00W -2.93(19) . . . . ?
Fe02 N008 C00L C00U -178.71(13) . . . . ?
S003 C00X C010 C00Z 0.5(2) . . . . ?
S003 C00Y C00Z C010 -0.8(3) . . . . ?
S003 C00Y C1 O00Q -0.7(5) . . . . ?
N004 N009 C00S C00T -0.4(2) . . . . ?
N004 N009 B00W N00B -58.64(18) . . . . ?
N004 N009 B00W N00C 56.29(18) . . . . ?
N004 C00G C00T C00S 0.1(2) . . . . ?
N005 N00B C00R C00P 0.2(2) . . . . ?
N005 N00B B00W N009 55.51(18) . . . . ?
N005 N00B B00W N00C -59.37(18) . . . . ?
N005 C00I C00P C00R 0.6(2) . . . . ?
N007 C00H C00M C00O -0.2(3) . . . . ?
N007 C00K C00V C00O 0.5(3) . . . . ?
N008 N00C C00N C00U 0.2(2) . . . . ?
N008 N00C B00W N009 -55.61(19) . . . . ?
N008 N00C B00W N00B 59.14(19) . . . . ?
N008 C00L C00U C00N -0.2(2) . . . . ?
N009 N004 C00G C00T -0.3(2) . . . . ?
N009 C00S C00T C00G 0.2(2) . . . . ?
N00B N005 C00I C00P -0.5(2) . . . . ?
N00C N008 C00L C00U 0.2(2) . . . . ?
N00C C00N C00U C00L 0.0(2) . . . . ?
C00G N004 N009 C00S 0.41(18) . . . . ?
C00G N004 N009 B00W -178.36(14) . . . . ?
C00H N007 C00K C00V -0.5(3) . . . . ?
C00H C00M C00O C00V 0.2(3) . . . . ?
C00H C00M C00O C00X -178.02(17) . . . . ?
C00I N005 N00B C00R 0.16(19) . . . . ?
C00I N005 N00B B00W -174.22(15) . . . . ?
C00I C00P C00R N00B -0.5(2) . . . . ?
C00K N007 C00H C00M 0.3(3) . . . . ?
C00L N008 N00C C00N -0.25(19) . . . . ?
C00L N008 N00C B00W 177.93(15) . . . . ?
C00M C00O C00V C00K -0.3(3) . . . . ?
C00M C00O C00X S003 -3.3(2) . . . . ?
C00M C00O C00X C010 174.6(2) . . . . ?
C00N N00C B00W N009 122.06(19) . . . . ?
C00N N00C B00W N00B -123.19(19) . . . . ?
C00O C00X C010 C00Z -177.6(2) . . . . ?
C00R N00B B00W N009 -117.27(19) . . . . ?
C00R N00B B00W N00C 127.85(19) . . . . ?
C00S N009 B00W N00B 122.92(18) . . . . ?
C00S N009 B00W N00C -122.14(18) . . . . ?
C00V C00O C00X S003 178.56(15) . . . . ?
C00V C00O C00X C010 -3.5(3) . . . . ?
B00W N009 C00S C00T 178.17(17) . . . . ?
B00W N00B C00R C00P 173.49(18) . . . . ?
B00W N00C C00N C00U -177.68(18) . . . . ?
C00X S003 C00Y C00Z 0.9(2) . . . . ?
C00X S003 C00Y C1 -177.9(2) . . . . ?
C00X C00O C00V C00K 177.90(18) . . . . ?
C00Y S003 C00X C00O 177.47(16) . . . . ?
C00Y S003 C00X C010 -0.79(17) . . . . ?
C00Y C00Z C010 C00X 0.2(3) . . . . ?
C00Z C00Y C1 O00Q -179.3(4) . . . . ?
C1 C00Y C00Z C010 177.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-120K
_database_code_depnum_ccdc_archive 'CCDC 2492107'
loop_
_audit_author_name
_audit_author_address
'Xinfeng Li'
;Dalian university of technology
China
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 B Fe1.5 N10 O S'
_chemical_formula_sum            'C23 H19 B Fe1.50 N10 O S'
_chemical_formula_weight         578.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        Pbcn
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.4571(9)
_cell_length_b                   14.8845(6)
_cell_length_c                   13.4957(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4912.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.9423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            145715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.631
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             5655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+15.3371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B012(H012)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.01571(14) Uani 1 2 d S . P . .
Fe02 Fe 0.64721(2) 0.54844(3) 0.75046(4) 0.01878(12) Uani 1 1 d . . . . .
S003 S 0.57092(4) 0.03291(6) 0.41258(7) 0.0307(2) Uani 1 1 d . . . . .
N004 N 0.51134(10) 0.36626(18) 0.5102(2) 0.0210(6) Uani 1 1 d . . . . .
N005 N 0.55287(10) 0.50001(18) 0.8908(2) 0.0220(6) Uani 1 1 d . . . . .
N006 N 0.73472(11) 0.41771(19) 0.7717(2) 0.0241(6) Uani 1 1 d . . . . .
N007 N 0.67949(11) 0.42613(18) 0.7592(2) 0.0222(6) Uani 1 1 d . . . . .
O008 O 0.58940(13) -0.14560(19) 0.3270(2) 0.0428(7) Uani 1 1 d . . . . .
N009 N 0.76014(11) 0.55814(19) 0.6862(2) 0.0239(6) Uani 1 1 d . . . . .
N00A N 0.69291(11) 0.58274(18) 0.8650(2) 0.0226(6) Uani 1 1 d . . . . .
N00B N 0.70791(11) 0.57924(18) 0.6604(2) 0.0218(6) Uani 1 1 d . . . . .
N00C N 0.74633(11) 0.55730(18) 0.8681(2) 0.0237(6) Uani 1 1 d . . . . .
N00D N 0.56117(11) 0.51593(17) 0.5907(2) 0.0215(6) Uani 1 1 d . . . . .
N00E N 0.60485(13) 0.7428(2) 0.7340(2) 0.0344(7) Uani 1 1 d . . . . .
C00F C 0.58794(13) 0.5159(2) 0.8369(2) 0.0213(7) Uani 1 1 d . . . . .
C00G C 0.56520(13) 0.0342(2) 0.6016(3) 0.0241(7) Uani 1 1 d . . . . .
H00G H 0.560842 0.053662 0.668191 0.029 Uiso 1 1 calc R U . . .
C00H C 0.51346(13) 0.3156(2) 0.4278(3) 0.0254(7) Uani 1 1 d . . . . .
H00H H 0.504327 0.342510 0.366186 0.030 Uiso 1 1 calc R U . . .
C00I C 0.59637(13) 0.5237(2) 0.6461(2) 0.0223(7) Uani 1 1 d . . . . .
C00J C 0.61966(13) 0.6702(2) 0.7423(2) 0.0239(7) Uani 1 1 d . . . . .
C00K C 0.54200(13) 0.1844(2) 0.5184(3) 0.0262(7) Uani 1 1 d . . . . .
C00L C 0.52282(14) 0.3259(2) 0.5966(3) 0.0259(7) Uani 1 1 d . . . . .
H00L H 0.520127 0.360344 0.655689 0.031 Uiso 1 1 calc R U . . .
C00M C 0.72870(15) 0.6291(2) 1.0080(3) 0.0292(8) Uani 1 1 d . . . . .
H00M H 0.732456 0.656158 1.071409 0.035 Uiso 1 1 calc R U . . .
C00N C 0.74769(16) 0.3297(2) 0.7764(2) 0.0291(8) Uani 1 1 d . . . . .
H00N H 0.783402 0.305815 0.784933 0.035 Uiso 1 1 calc R U . . .
C00O C 0.79423(14) 0.5868(2) 0.6158(3) 0.0298(8) Uani 1 1 d . . . . .
H00O H 0.832851 0.579939 0.616370 0.036 Uiso 1 1 calc R U . . .
C00P C 0.76790(15) 0.5851(2) 0.9553(3) 0.0291(8) Uani 1 1 d . . . . .
H00P H 0.804509 0.575518 0.976290 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.55835(13) 0.0903(2) 0.5218(3) 0.0276(7) Uani 1 1 d . . . . .
C00R C 0.52827(14) 0.2264(2) 0.4289(3) 0.0291(8) Uani 1 1 d . . . . .
H00R H 0.529203 0.193252 0.368736 0.035 Uiso 1 1 calc R U . . .
C00S C 0.68207(15) 0.6259(2) 0.9494(3) 0.0285(7) Uani 1 1 d . . . . .
H00S H 0.647598 0.650743 0.966816 0.034 Uiso 1 1 calc R U . . .
C00T C 0.71020(15) 0.6208(2) 0.5724(3) 0.0280(7) Uani 1 1 d . . . . .
H00T H 0.679385 0.642013 0.536535 0.034 Uiso 1 1 calc R U . . .
C00U C 0.58309(14) -0.0658(2) 0.4765(3) 0.0293(8) Uani 1 1 d . . . . .
C00V C 0.59339(14) -0.1472(2) 0.4170(3) 0.0309(8) Uani 1 1 d . . . . .
C00W C 0.76394(15) 0.6284(2) 0.5414(3) 0.0322(8) Uani 1 1 d . . . . .
H00W H 0.777196 0.655867 0.482606 0.039 Uiso 1 1 calc R U . . .
C00X C 0.70052(17) 0.2806(2) 0.7668(3) 0.0324(8) Uani 1 1 d . . . . .
H00X H 0.697110 0.217002 0.767353 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.53836(14) 0.2369(2) 0.6042(3) 0.0285(7) Uani 1 1 d . . . . .
H00Y H 0.546509 0.211597 0.667120 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.65885(15) 0.3430(2) 0.7559(3) 0.0277(7) Uani 1 1 d . . . . .
H00Z H 0.621261 0.328814 0.747505 0.033 Uiso 1 1 calc R U . . .
C010 C 0.57924(14) -0.0547(2) 0.5763(3) 0.0320(8) Uani 1 1 d . . . . .
H010 H 0.585274 -0.101295 0.623158 0.038 Uiso 1 1 calc R U . . .
C011 C 0.61075(15) -0.2300(2) 0.4721(3) 0.0341(8) Uani 1 1 d . . . . .
H01A H 0.594414 -0.283057 0.440833 0.051 Uiso 1 1 calc R U . . .
H01B H 0.598496 -0.225980 0.541053 0.051 Uiso 1 1 calc R U . . .
H01C H 0.650691 -0.235124 0.470252 0.051 Uiso 1 1 calc R U . . .
B012 B 0.76982(15) 0.5034(3) 0.7812(3) 0.0269(8) Uani 1 1 d . . . . .
H012 H 0.809399 0.489061 0.791030 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.015(3) 5_666 ?
Fe01 N004 2.015(3) . ?
Fe01 N005 1.960(3) 7_565 ?
Fe01 N005 1.960(3) 3_656 ?
Fe01 N00D 1.948(3) 5_666 ?
Fe01 N00D 1.948(3) . ?
Fe02 N007 1.988(3) . ?
Fe02 N00A 1.975(3) . ?
Fe02 N00B 1.972(3) . ?
Fe02 C00F 1.923(3) . ?
Fe02 C00I 1.915(3) . ?
Fe02 C00J 1.937(3) . ?
S003 C00Q 1.731(4) . ?
S003 C00U 1.729(4) . ?
N004 C00H 1.344(4) . ?
N004 C00L 1.342(4) . ?
N005 C00F 1.149(4) . ?
N006 N007 1.367(4) . ?
N006 C00N 1.349(4) . ?
N006 B012 1.543(5) . ?
N007 C00Z 1.337(4) . ?
O008 C00V 1.219(5) . ?
N009 N00B 1.361(4) . ?
N009 C00O 1.333(4) . ?
N009 B012 1.538(5) . ?
N00A N00C 1.361(4) . ?
N00A C00S 1.334(4) . ?
N00B C00T 1.340(4) . ?
N00C C00P 1.354(4) . ?
N00C B012 1.533(5) . ?
N00D C00I 1.146(4) . ?
N00E C00J 1.145(4) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.374(5) . ?
C00G C010 1.410(5) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.376(5) . ?
C00K C00Q 1.456(5) . ?
C00K C00R 1.402(5) . ?
C00K C00Y 1.400(5) . ?
C00L H00L 0.9500 . ?
C00L C00Y 1.382(5) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.361(5) . ?
C00M C00S 1.389(5) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.372(5) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.393(5) . ?
C00P H00P 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.384(5) . ?
C00U C00V 1.476(5) . ?
C00U C010 1.359(6) . ?
C00V C011 1.501(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.387(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
B012 H012 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Fe01 N004 180.0 . 5_666 ?
N005 Fe01 N004 92.27(11) 3_656 . ?
N005 Fe01 N004 87.73(11) 3_656 5_666 ?
N005 Fe01 N004 92.27(11) 7_565 5_666 ?
N005 Fe01 N004 87.73(11) 7_565 . ?
N005 Fe01 N005 180.0 7_565 3_656 ?
N00D Fe01 N004 91.62(11) 5_666 . ?
N00D Fe01 N004 88.38(11) 5_666 5_666 ?
N00D Fe01 N004 88.38(11) . . ?
N00D Fe01 N004 91.62(11) . 5_666 ?
N00D Fe01 N005 88.04(11) 5_666 3_656 ?
N00D Fe01 N005 91.96(11) . 3_656 ?
N00D Fe01 N005 88.04(11) . 7_565 ?
N00D Fe01 N005 91.96(11) 5_666 7_565 ?
N00D Fe01 N00D 180.0 . 5_666 ?
N00A Fe02 N007 88.04(11) . . ?
N00B Fe02 N007 87.15(11) . . ?
N00B Fe02 N00A 89.78(11) . . ?
C00F Fe02 N007 91.88(12) . . ?
C00F Fe02 N00A 90.95(12) . . ?
C00F Fe02 N00B 178.77(13) . . ?
C00F Fe02 C00J 90.47(14) . . ?
C00I Fe02 N007 97.20(12) . . ?
C00I Fe02 N00A 173.32(12) . . ?
C00I Fe02 N00B 94.60(13) . . ?
C00I Fe02 C00F 84.75(14) . . ?
C00I Fe02 C00J 84.95(14) . . ?
C00J Fe02 N007 176.95(12) . . ?
C00J Fe02 N00A 89.98(13) . . ?
C00J Fe02 N00B 90.52(13) . . ?
C00U S003 C00Q 91.43(18) . . ?
C00H N004 Fe01 120.2(2) . . ?
C00L N004 Fe01 122.0(2) . . ?
C00L N004 C00H 117.4(3) . . ?
C00F N005 Fe01 165.5(3) . 3_656 ?
N007 N006 B012 119.0(3) . . ?
C00N N006 N007 109.1(3) . . ?
C00N N006 B012 131.9(3) . . ?
N006 N007 Fe02 118.9(2) . . ?
C00Z N007 Fe02 134.1(2) . . ?
C00Z N007 N006 107.0(3) . . ?
N00B N009 B012 118.7(3) . . ?
C00O N009 N00B 109.4(3) . . ?
C00O N009 B012 131.8(3) . . ?
N00C N00A Fe02 119.7(2) . . ?
C00S N00A Fe02 132.9(2) . . ?
C00S N00A N00C 107.4(3) . . ?
N009 N00B Fe02 119.7(2) . . ?
C00T N00B Fe02 133.2(2) . . ?
C00T N00B N009 107.1(3) . . ?
N00A N00C B012 118.8(3) . . ?
C00P N00C N00A 108.4(3) . . ?
C00P N00C B012 132.8(3) . . ?
C00I N00D Fe01 178.0(3) . . ?
N005 C00F Fe02 176.9(3) . . ?
C00Q C00G H00G 122.9 . . ?
C00Q C00G C010 114.2(3) . . ?
C010 C00G H00G 122.9 . . ?
N004 C00H H00H 118.6 . . ?
N004 C00H C00R 122.9(3) . . ?
C00R C00H H00H 118.6 . . ?
N00D C00I Fe02 170.8(3) . . ?
N00E C00J Fe02 177.1(3) . . ?
C00R C00K C00Q 121.4(3) . . ?
C00Y C00K C00Q 121.9(3) . . ?
C00Y C00K C00R 116.6(3) . . ?
N004 C00L H00L 118.3 . . ?
N004 C00L C00Y 123.4(3) . . ?
C00Y C00L H00L 118.3 . . ?
C00P C00M H00M 127.3 . . ?
C00P C00M C00S 105.3(3) . . ?
C00S C00M H00M 127.3 . . ?
N006 C00N H00N 125.8 . . ?
N006 C00N C00X 108.4(3) . . ?
C00X C00N H00N 125.8 . . ?
N009 C00O H00O 125.6 . . ?
N009 C00O C00W 108.8(3) . . ?
C00W C00O H00O 125.6 . . ?
N00C C00P C00M 109.1(3) . . ?
N00C C00P H00P 125.5 . . ?
C00M C00P H00P 125.5 . . ?
C00G C00Q S003 110.2(3) . . ?
C00G C00Q C00K 130.0(3) . . ?
C00K C00Q S003 119.8(3) . . ?
C00H C00R C00K 120.2(3) . . ?
C00H C00R H00R 119.9 . . ?
C00K C00R H00R 119.9 . . ?
N00A C00S C00M 109.8(3) . . ?
N00A C00S H00S 125.1 . . ?
C00M C00S H00S 125.1 . . ?
N00B C00T H00T 124.9 . . ?
N00B C00T C00W 110.2(3) . . ?
C00W C00T H00T 124.9 . . ?
C00V C00U S003 117.1(3) . . ?
C010 C00U S003 112.3(3) . . ?
C010 C00U C00V 130.5(3) . . ?
O008 C00V C00U 120.8(3) . . ?
O008 C00V C011 122.1(3) . . ?
C00U C00V C011 117.0(3) . . ?
C00O C00W H00W 127.7 . . ?
C00T C00W C00O 104.5(3) . . ?
C00T C00W H00W 127.7 . . ?
C00N C00X H00X 127.1 . . ?
C00N C00X C00Z 105.7(3) . . ?
C00Z C00X H00X 127.1 . . ?
C00K C00Y H00Y 120.3 . . ?
C00L C00Y C00K 119.5(3) . . ?
C00L C00Y H00Y 120.3 . . ?
N007 C00Z C00X 109.8(3) . . ?
N007 C00Z H00Z 125.1 . . ?
C00X C00Z H00Z 125.1 . . ?
C00G C010 H010 124.1 . . ?
C00U C010 C00G 111.7(3) . . ?
C00U C010 H010 124.1 . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01B 109.5 . . ?
C00V C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N006 B012 H012 111.9 . . ?
N009 B012 N006 106.4(3) . . ?
N009 B012 H012 111.9 . . ?
N00C B012 N006 106.7(3) . . ?
N00C B012 N009 107.7(3) . . ?
N00C B012 H012 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N004 C00H C00R 171.1(3) . . . . ?
Fe01 N004 C00L C00Y -170.6(3) . . . . ?
Fe02 N007 C00Z C00X -179.4(3) . . . . ?
Fe02 N00A N00C C00P -177.2(2) . . . . ?
Fe02 N00A N00C B012 0.8(4) . . . . ?
Fe02 N00A C00S C00M 177.1(2) . . . . ?
Fe02 N00B C00T C00W 177.9(3) . . . . ?
S003 C00U C00V O008 -5.2(5) . . . . ?
S003 C00U C00V C011 172.6(3) . . . . ?
S003 C00U C010 C00G 1.2(4) . . . . ?
N004 C00H C00R C00K 0.0(5) . . . . ?
N004 C00L C00Y C00K -0.8(5) . . . . ?
N006 N007 C00Z C00X 0.2(4) . . . . ?
N006 C00N C00X C00Z 0.1(4) . . . . ?
N007 N006 C00N C00X 0.0(4) . . . . ?
N007 N006 B012 N009 -58.3(4) . . . . ?
N007 N006 B012 N00C 56.5(4) . . . . ?
N009 N00B C00T C00W -1.1(4) . . . . ?
N009 C00O C00W C00T -0.9(4) . . . . ?
N00A N00C C00P C00M -0.5(4) . . . . ?
N00A N00C B012 N006 -58.0(4) . . . . ?
N00A N00C B012 N009 56.0(4) . . . . ?
N00B N009 C00O C00W 0.2(4) . . . . ?
N00B N009 B012 N006 54.5(4) . . . . ?
N00B N009 B012 N00C -59.6(4) . . . . ?
N00B C00T C00W C00O 1.2(4) . . . . ?
N00C N00A C00S C00M 0.2(4) . . . . ?
C00H N004 C00L C00Y 2.4(5) . . . . ?
C00L N004 C00H C00R -2.0(5) . . . . ?
C00N N006 N007 Fe02 179.6(2) . . . . ?
C00N N006 N007 C00Z -0.1(4) . . . . ?
C00N N006 B012 N009 124.1(4) . . . . ?
C00N N006 B012 N00C -121.1(4) . . . . ?
C00N C00X C00Z N007 -0.2(4) . . . . ?
C00O N009 N00B Fe02 -178.7(2) . . . . ?
C00O N009 N00B C00T 0.5(4) . . . . ?
C00O N009 B012 N006 -120.7(4) . . . . ?
C00O N009 B012 N00C 125.2(4) . . . . ?
C00P N00C B012 N006 119.5(4) . . . . ?
C00P N00C B012 N009 -126.6(4) . . . . ?
C00P C00M C00S N00A -0.5(4) . . . . ?
C00Q S003 C00U C00V 175.9(3) . . . . ?
C00Q S003 C00U C010 -1.6(3) . . . . ?
C00Q C00G C010 C00U 0.1(4) . . . . ?
C00Q C00K C00R C00H -179.4(3) . . . . ?
C00Q C00K C00Y C00L 179.7(3) . . . . ?
C00R C00K C00Q S003 9.5(5) . . . . ?
C00R C00K C00Q C00G -169.0(3) . . . . ?
C00R C00K C00Y C00L -1.2(5) . . . . ?
C00S N00A N00C C00P 0.2(4) . . . . ?
C00S N00A N00C B012 178.2(3) . . . . ?
C00S C00M C00P N00C 0.6(4) . . . . ?
C00U S003 C00Q C00G 1.6(3) . . . . ?
C00U S003 C00Q C00K -177.2(3) . . . . ?
C00V C00U C010 C00G -175.9(3) . . . . ?
C00Y C00K C00Q S003 -171.4(3) . . . . ?
C00Y C00K C00Q C00G 10.0(6) . . . . ?
C00Y C00K C00R C00H 1.5(5) . . . . ?
C010 C00G C00Q S003 -1.3(4) . . . . ?
C010 C00G C00Q C00K 177.4(3) . . . . ?
C010 C00U C00V O008 171.8(4) . . . . ?
C010 C00U C00V C011 -10.3(6) . . . . ?
B012 N006 N007 Fe02 1.4(4) . . . . ?
B012 N006 N007 C00Z -178.3(3) . . . . ?
B012 N006 C00N C00X 177.8(3) . . . . ?
B012 N009 N00B Fe02 5.2(4) . . . . ?
B012 N009 N00B C00T -175.7(3) . . . . ?
B012 N009 C00O C00W 175.8(3) . . . . ?
B012 N00C C00P C00M -178.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
